基本情報
- CAS
29214-60-6- 標準SMILES
CCCCCCC(C(C)=O)C(=O)OCC- InChIKey
BRGRZPQESQKATK-UHFFFAOYSA-N- 分子式
- C12H22O3
- 平均分子量
- 214.3 g/mol
- 単同位体質量
- 214.15689456
名称と識別子
- 優先名称
- Ethyl 2-acetyloctanoate
- IUPAC
- ethyl 2-acetyloctanoate
- 現地名
- ヘキシルアセト酢酸エチル
- 英語名
- Ethyl 2-acetylcaprylate
- 分子式
- C12H22O3
- 分子量
- 214.3
名称と別名
Ethyl 2-acetyloctanoateEthyl 2-acetylcaprylateOctanoic acid, 2-acetyl-, ethyl esterjasmin acetoacetaten-Hexylethyl acetaoacetateEthyl-2-hexyl acetoacetateEthyl-2-hexyl acetaoacetateEthyl alpha-hexylacetoacetaten-Hexylacetoacetic acid ethyl esterUNII-6C0M05YGSFEINECS 249-518-06C0M05YGSF
名称をさらに表示
ヘキシルアセト酢酸エチル2-アセチルオクタン酸エチル2-アセチルカプリル酸エチルエチルヘキシルアセトアセテ-トJESSATEgelsone (IFF)JESSATE 05366, QUESTethyl2-acetyloctanoateethyl2-acetylcaprylateEthyl-2-acetyloctanoatN-HEXYLETHYLACETOACETATEETHYL-3-HEXYLACETOACETATE
BRN 1774721GELSONEDTXSID3051969FEMA NO. 44593-03-00-01269 (Beilstein Handbook Reference)ETHYL .ALPHA.-HEXYLACETOACETATEETHYL 2-N-HEXYL-2-ACETOACETATERefChem:138559
データベース識別子
- CAS
29214-60-6- PubChem CID
- 121790
- DTXSID
DTXSID3051969- UNII
- 6C0M05YGSF
- EC Number
- 249-518-0
- Nikkaji
- J60.804A
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 43.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 9
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 199
実験および物理化学的性質
Density0.934-0.940 (20 °C)
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point253-254 °C
Refractive Index1.430-1.440
Physical DescriptionClear colourless liquid; Fruity jasmine herbal waxy aroma
物理化学的性質
- 沸点
- 149 °C · 149 °C / 25mmHg
- 比重(密度)
- 0.94 · 0.94
- 屈折率
- 1.432 to · 1.4320 to 1.4360
- FEMA
- 4459 · 4459 | ETHYL 2-ACETYLOCTANOATE
- 酸解離定数(Pka)
- 11.89 · 11.89±0.59(Predicted)
- 外見
- clear liquid
- 色
- 無色のやや油っぽい液体。
- 臭い (Odor)
- 100 %で。ジヒドロジャスモン酸メチル · 100.00%で。ジヒドロジャスモン酸メチル フルーティ ジャスミン ワックス状ハーブ
- においのタイプ
- 花柄
- JECFA Number
- 1958 · 1958
- 化粧品成分の機能
- 香料
- LogP
- 3.72 · 3.72
- CAS データベース
- 29214 · 29214-60-6(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Octanoic acid, 2-acetyl-, ethyl ester (29214-60-6)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (1522 of 1522) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 1522 of 1522 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1522 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1522 of 1522 reports by companies.；There are 0 notifications provided by 0 of 1522 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Octanoic acid, 2-acetyl-, ethyl ester
Octanoic acid, 2-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
法規制情報
Regulatory Information
Chemical: Octanoic acid, 2-acetyl-, ethyl ester
Octanoic acid, 2-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- tsca
- TSCA listed
- rtecs
- RH0352500
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
- hs_code
- 2918.30.9000
- 化審法
- (2)-1505, (2)-2763
- 消防法
- 危-4-3-III
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationOctanoic acid, 2-acetyl-, ethyl ester: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
調製方法
製造方法By the alkylation of ethyl acetoacetate with hexyl bromide or by any other suitable method. Uses: In public use since the 1950s. Use in fragrances in the USA amounts to approximately 10001b/yr.
上流・下流製品情報
下流製品
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